AB52188
104987-11-3 | Tacrolimus
Manufacturer: A2B Chem
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CatalogNumber
AB52188
ChemicalName
Tacrolimus
CasNumber
104987-11-3
MolecularFormula
C44H69NO12
MolecularWeight
804.0182
MdlNumber
MFCD00869853
Smiles
C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
NscNumber
758659
Complexity
1480
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
14
DefinedBondStereocenterCount
2
HeavyAtomCount
57
HydrogenBondAcceptorCount
12
HydrogenBondDonorCount
3
RotatableBondCount
7
Xlogp3
2.7
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CatalogNumber: AB52188
ChemicalName: Tacrolimus
CasNumber: 104987-11-3
MolecularFormula: C44H69NO12
MolecularWeight: 804.0182
MdlNumber: MFCD00869853
Smiles: C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
NscNumber: 758659
Complexity: 1480
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 14
DefinedBondStereocenterCount: 2
HeavyAtomCount: 57
HydrogenBondAcceptorCount: 12
HydrogenBondDonorCount: 3
RotatableBondCount: 7
Xlogp3: 2.7
CatalogNumber:
AB52188
ChemicalName:
Tacrolimus
CasNumber:
104987-11-3
MolecularFormula:
C44H69NO12
MolecularWeight:
804.0182
MdlNumber:
MFCD00869853
Smiles:
C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
NscNumber:
758659
Complexity:
1480
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
14
DefinedBondStereocenterCount:
2
HeavyAtomCount:
57
HydrogenBondAcceptorCount:
12
HydrogenBondDonorCount:
3
RotatableBondCount:
7
Xlogp3:
2.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCCCCCCC(=O)NC1C(OC(C(C1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)CC1C(=O)NC(C(=O)NC3C(=O)NC3C(=O)NC(C(c4ccc(O2)c(Cl)c4)OC2OC(CO)C(C(C2NC(=O)C)O)O)C(=O)NC(c2c(-c4cc3ccc4O)c(cc(c2)O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc(C(C(=O)N1)N)ccc2O
NscNumber: __
Complexity: 3920
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 0.5
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCCCCCC(=O)NC1C(OC(C(C1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)CC1C(=O)NC(C(=O)NC3C(=O)NC3C(=O)NC(C(c4ccc(O2)c(Cl)c4)OC2OC(CO)C(C(C2NC(=O)C)O)O)C(=O)NC(c2c(-c4cc3ccc4O)c(cc(c2)O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc(C(C(=O)N1)N)ccc2O
NscNumber:
__
Complexity:
3920
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
0.5
CatalogNumber: AB52190
ChemicalName: 2-(Morpholin-4-yl)-8-phenylchromen-4-one
CasNumber: 154447-36-6
MolecularFormula: C19H17NO3
MolecularWeight: 307.3432
MdlNumber: MFCD00270881
Smiles: O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1
NscNumber: 697286
Complexity: 463
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: 23
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: __
RotatableBondCount: 2
Xlogp3: 3.1
CatalogNumber:
AB52190
ChemicalName:
2-(Morpholin-4-yl)-8-phenylchromen-4-one
CasNumber:
154447-36-6
MolecularFormula:
C19H17NO3
MolecularWeight:
307.3432
MdlNumber:
MFCD00270881
Smiles:
O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1
NscNumber:
697286
Complexity:
463
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
23
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
__
RotatableBondCount:
2
Xlogp3:
3.1
CatalogNumber: AB52191
ChemicalName: Ribavirin
CasNumber: 36791-04-5
MolecularFormula: C8H12N4O5
MolecularWeight: 244.2047
MdlNumber: MFCD00058564
Smiles: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N
NscNumber: 758650
Complexity: 304
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 4
DefinedBondStereocenterCount: __
HeavyAtomCount: 17
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 4
RotatableBondCount: 3
Xlogp3: -1.8
CatalogNumber:
AB52191
ChemicalName:
Ribavirin
CasNumber:
36791-04-5
MolecularFormula:
C8H12N4O5
MolecularWeight:
244.2047
MdlNumber:
MFCD00058564
Smiles:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N
NscNumber:
758650
Complexity:
304
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
4
DefinedBondStereocenterCount:
__
HeavyAtomCount:
17
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
4
RotatableBondCount:
3
Xlogp3:
-1.8